PC-Compounds ::= { { id { id cid 44721971 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, element { o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 13, 14, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 27, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 17, 27, 15, 17, 25, 31, 6, 7, 12, 8, 10, 11, 15, 11, 17, 10, 13, 14, 32, 33, 14, 34, 16, 35, 36, 37, 18, 19, 20, 21, 22, 23, 38, 24, 39, 25, 40, 26, 41, 28, 42, 28, 43, 29, 29, 44, 30, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 15495, 10, -4 }, { 16501, 10, -4 }, { -7464, 10, -4 }, { 49354, 10, -4 }, { -2393, 10, -4 }, { -7111, 10, -4 }, { 11342, 10, -4 }, { 3733, 10, -4 }, { -29459, 10, -4 }, { -21209, 10, -4 }, { 15364, 10, -4 }, { -1078, 10, -3 }, { -44355, 10, -4 }, { -24058, 10, -4 }, { 19811, 10, -4 }, { -5119, 10, -3 }, { 3056, 10, -4 }, { 33072, 10, -4 }, { -60699, 10, -4 }, { -48021, 10, -4 }, { 35094, 10, -4 }, { 43338, 10, -4 }, { -6704, 10, -3 }, { -54362, 10, -4 }, { 47379, 10, -4 }, { 55624, 10, -4 }, { 16137, 10, -4 }, { -63869, 10, -4 }, { 57644, 10, -4 }, { 30629, 10, -4 }, { 38436, 10, -4 }, { -25285, 10, -4 }, { 25588, 10, -4 }, { -6572, 10, -4 }, { -48161, 10, -4 }, { -47181, 10, -4 }, { -3082, 10, -3 }, { -63268, 10, -4 }, { -40738, 10, -4 }, { 26772, 10, -4 }, { 41982, 10, -4 }, { -74444, 10, -4 }, { -51917, 10, -4 }, { 63622, 10, -4 }, { 10576, 10, -4 }, { 11674, 10, -4 }, { -68809, 10, -4 }, { 67236, 10, -4 }, { 35264, 10, -4 }, { 36343, 10, -4 }, { 3149, 10, -3 }, { 35729, 10, -4 }, { 29875, 10, -4 }, { 41804, 10, -4 } }, y { { -36027, 10, -4 }, { 25412, 10, -4 }, { -37165, 10, -4 }, { 7349, 10, -4 }, { 4706, 10, -4 }, { -8177, 10, -4 }, { 4542, 10, -4 }, { -16382, 10, -4 }, { 18, 10, -3 }, { -10216, 10, -4 }, { -8348, 10, -4 }, { 15517, 10, -4 }, { -1263, 10, -4 }, { 13575, 10, -4 }, { 15974, 10, -4 }, { 3842, 10, -4 }, { -30464, 10, -4 }, { 17491, 10, -4 }, { 14001, 10, -4 }, { -1582, 10, -4 }, { 11644, 10, -4 }, { 24747, 10, -4 }, { 18738, 10, -4 }, { 3154, 10, -4 }, { 13052, 10, -4 }, { 26153, 10, -4 }, { -50057, 10, -4 }, { 13316, 10, -4 }, { 20309, 10, -4 }, { -5409, 10, -3 }, { 7, 10, -3 }, { -20122, 10, -4 }, { -11706, 10, -4 }, { 2536, 10, -3 }, { 3818, 10, -4 }, { -118, 10, -2 }, { 21815, 10, -4 }, { 18329, 10, -4 }, { -9585, 10, -4 }, { 6449, 10, -4 }, { 29327, 10, -4 }, { 26649, 10, -4 }, { -1086, 10, -4 }, { 31789, 10, -4 }, { -52194, 10, -4 }, { -55607, 10, -4 }, { 16999, 10, -4 }, { 21438, 10, -4 }, { -4846, 10, -3 }, { -51824, 10, -4 }, { -64779, 10, -4 }, { -8556, 10, -4 }, { 6591, 10, -4 }, { -3867, 10, -4 } }, z { { 1781, 10, -4 }, { 1915, 10, -3 }, { 2997, 10, -4 }, { -26489, 10, -4 }, { 10832, 10, -4 }, { 8616, 10, -4 }, { 994, 10, -3 }, { 6342, 10, -4 }, { 11644, 10, -4 }, { 9103, 10, -4 }, { 7178, 10, -4 }, { 13465, 10, -4 }, { 1228, 10, -3 }, { 13917, 10, -4 }, { 11637, 10, -4 }, { -103, 10, -4 }, { 3643, 10, -4 }, { 4668, 10, -4 }, { 865, 10, -4 }, { -12557, 10, -4 }, { -7835, 10, -4 }, { 10716, 10, -4 }, { -10623, 10, -4 }, { -24044, 10, -4 }, { -1429, 10, -3 }, { 4262, 10, -4 }, { -993, 10, -4 }, { -23076, 10, -4 }, { -8242, 10, -4 }, { -2688, 10, -4 }, { -32096, 10, -4 }, { 7423, 10, -4 }, { 6056, 10, -4 }, { 14963, 10, -4 }, { 21241, 10, -4 }, { 13576, 10, -4 }, { 15898, 10, -4 }, { 10496, 10, -4 }, { -13525, 10, -4 }, { -12426, 10, -4 }, { 20477, 10, -4 }, { -9871, 10, -4 }, { -3374, 10, -3 }, { 8976, 10, -4 }, { -10185, 10, -4 }, { 733, 10, -3 }, { -3202, 10, -3 }, { -1322, 10, -3 }, { -10856, 10, -4 }, { 6374, 10, -4 }, { -4828, 10, -4 }, { -25909, 10, -4 }, { -34136, 10, -4 }, { -41742, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.29" }, value sval "02AA673300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 90149, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40698, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10369192 42 18114467863720022157", "105312 117 18187924040579476687", "10675989 125 18412831261713343632", "10693767 8 17703507709819964414", "10721379 63 18269554931746782458", "11135926 11 18412547596165967355", "11227688 84 18272655688383002803", "11578080 2 17895203169083608003", "11763715 3 16772391699566029602", "12173638 129 13345242701899232126", "12202916 173 17846777438933792684", "12422481 6 16732975436038361349", "12596602 18 13254530759988724032", "12661589 4 14907313370338592629", "12975358 362 16734387081101784949", "13257819 101 17603572037652545053", "13383665 225 17968393286400277173", "13540713 4 18114477673647275723", "13540713 5 17915465982935526209", "13782708 43 12607398906363217265", "13911987 19 18410290358903118769", "14040221 126 17559950086300106927", "14747281 78 18268441127427882829", "14950920 106 9366491717038748661", "15082195 135 18194678172846970305", "15163728 17 17530967964844964405", "15183329 4 17132117957032104453", "15475509 35 13183014112464857885", "15840311 113 14346063193316866893", "15950262 2 16083089370953291876", "15968369 26 18409450267669348482", "20567600 247 15626226822771115565", "22393880 68 17987502871009809769", "23559900 14 18266453209914682731", "23569914 152 17125365624493383501", "25025965 108 16553444824894992990", "25147074 1 17844814672859224385", "2838139 119 17385995221950412565", "3103668 31 17906164410912808143", "4015057 19 17059219322186960104", "4058900 60 18260266322308768217", "439807 62 15697999687127960989", "44802255 64 18043548302971495758", "45266715 3 18272374170582771902", "46194498 28 18117544147094091111", "6669772 16 18343587365159853286", "6898599 12 17903361751388605260", "8863177 126 12031493437380580005" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60951, 10, -2 }, { 15, 10, 0 }, { 502, 10, -2 }, { 226, 10, -2 }, { 1451, 10, -2 }, { 1059, 10, -2 }, { -195, 10, -2 }, { -1351, 10, -2 }, { -1005, 10, -2 }, { -754, 10, -2 }, { 4, 10, -1 }, { -1, 10, -1 }, { -111, 10, -2 }, { 114, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 133572, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3296, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.29" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 22, 27, 138, 41, 84, 69, 90, 144, 94, 142, 147, 96, 122, 67, 82, 103, 33, 38, 54, 6, 49, 120, 108, 97, 149, 118, 91, 113, 61, 125, 9, 77, 112, 56, 115, 117, 100, 134, 111, 23, 104, 80, 29, 55, 136, 83, 126, 79, 107, 18, 129, 141, 146, 71, 66, 116, 130, 119, 92, 127, 93, 53, 72, 137, 68, 37, 128, 140, 132, 121, 58, 34, 43, 148, 51, 31, 36, 16, 73, 95, 26, 145, 47, 114, 123, 25, 89, 28, 48, 139, 81, 20, 135, 14, 88, 12, 63, 64, 24, 40, 59, 21, 19, 105, 76, 86, 102, 131, 11, 124, 110, 4, 78, 8, 3, 101, 109, 5, 133, 74, 106, 60, 39, 46, 98, 30, 57, 52, 7, 62, 45, 50, 75, 99, 42, 143, 17, 87, 44, 10, 65, 85, 32, 35, 70, 13, 2, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.43", "10 -0.11", "11 -0.15", "12 -0.18", "13 0.28", "14 -0.15", "15 0.57", "16 -0.14", "17 0.81", "18 0.09", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 0.28", "28 -0.15", "29 -0.15", "3 -0.57", "31 0.28", "32 0.15", "33 0.15", "34 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "47 0.15", "48 0.15", "5 0.33", "6 -0.2", "7 -0.24", "8 -0.09", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "5 5 6 7 8 11 rings", "6 16 19 20 23 24 28 rings", "6 18 21 22 25 26 29 rings", "6 5 6 9 10 12 14 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }